2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]propanamide

C23H20BrF3N4O5 — CID 19532824

About 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]propanamide

2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]propanamide (PubChem CID 19532824) has the molecular formula C23H20BrF3N4O5 and a molecular weight of 569.33 g/mol. Its IUPAC name is 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]propanamide.

Molecular Properties

• Compound Name: 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]propanamide
• PubChem CID: 19532824
• Molecular Formula: C23H20BrF3N4O5
• Molecular Weight: 569.33 g/mol
• Exact Mass: 568.06
• IUPAC Name: 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]propanamide
• SMILES: COc1ccc(Oc2cc(NC(=O)C(C)n3nc(C(F)(F)F)c(Br)c3C3CC3)cc([N+](=O)[O-])c2)cc1
• InChI: InChI=1S/C23H20BrF3N4O5/c1-12(30-20(13-3-4-13)19(24)21(29-30)23(25,26)27)22(32)28-14-9-15(31(33)34)11-18(10-14)36-17-7-5-16(35-2)6-8-17/h5-13H,3-4H2,1-2H3,(H,28,32)
• InChIKey: HPCYXXILPVXAHU-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 108.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.33
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]propanamide?

The IUPAC name of 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]propanamide (CID 19532824) is 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]propanamide.

What is the SMILES notation for 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]propanamide?

The canonical SMILES for 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]propanamide is COc1ccc(Oc2cc(NC(=O)C(C)n3nc(C(F)(F)F)c(Br)c3C3CC3)cc([N+](=O)[O-])c2)cc1.

What is the InChIKey of 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]propanamide?

The InChIKey is HPCYXXILPVXAHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrF3N4O5/c1-12(30-20(13-3-4-13)19(24)21(29-30)23(25,26)27)22(32)28-14-9-15(31(33)34)11-18(10-14)36-17-7-5-16(35-2)6-8-17/h5-13H,3-4H2,1-2H3,(H,28,32).

What are the key properties of 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]propanamide?

2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]propanamide has a molecular weight of 569.33 g/mol, XLogP of 6.45, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]propanamide is sourced from PubChem (CID 19532824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).